GENERAL INFO

Title: 000248100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19Cl2N3O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1741.28463797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2104 -4.8830 0.5339 4.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6642 -148.6648 -139.5694 22.7696 -1.6986 -4.7105

JOB |

Energies

Energy Value Units
SCF Done: -1741.28463057 Eh
Zero-point correction 0.317450 Eh
Thermal correction to Energy 0.339288 Eh
Thermal correction to Enthalpy 0.340233 Eh
Thermal correction to Gibbs Free Energy 0.261617 Eh
Sum of electronic and zero-point Energies -1740.967181 Eh
Sum of electronic and thermal Energies -1740.945342 Eh
Sum of electronic and thermal Enthalpies -1740.944398 Eh
Sum of electronic and thermal Free Energies -1741.023013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2343 -4.6794 -1.4892 4.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1952 -149.3202 -138.7068 -25.2341 -6.9711 1.6231

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